Theoretical investigation of the first-shell mechanism of acetylene hydration catalyzed by a biomimetic tungsten complex

A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase

(2010) Mark A. Vincent et al.   DALTON TRANSACTIONS

Ab InitoModeling of Ethylbenzene Dehydrogenase Reaction Mechanism

(2010) Maciej Szaleniec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations

(2010) R.-Z. Liao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dipeptide hydrolysis by the dinuclear zinc enzyme human renal dipeptidase: Mechanistic insights from DFT calculations

(2009) Rong-Zhen Liao et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment†

(2009) Paula Jaramillo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Deamidation of Asparagine Residues: Direct Hydrolysis versus Succinimide-Mediated Deamidation Mechanisms

(2009) Saron Catak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cooperative Effect of Solvent in the Neutral Hydration of Ketenimine: An ab Initio Study Using the Hybrid Cluster/Continuum Model

(2009) Xiao-Ming Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT Study on the Mechanism of Escherichia coli Inorganic Pyrophosphatase

(2009) Ling Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism

(2009) Sebastian Metz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Studies of Models of the Active Site of the Tungstoenzyme Acetylene Hydratase

(2009) Sonia Antony et al.   ORGANOMETALLICS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Chemical analogues relevant to molybdenum and tungsten enzyme reaction centres toward structural dynamics and reaction diversity

(2008) Hideki Sugimoto et al.   CHEMICAL SOCIETY REVIEWS

Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase

(2008) Rong-Zhen Liao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Theoretical Study of 5-Aminolevulinic Acid Tautomerization:  A Novel Self-Catalyzed Mechanism

(2008) Edvin Erdtman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of the Hydration of Carbon Dioxide: Direct Participation of H2O versus Microsolvation

(2008) Minh Tho Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Computational Study on the Decomposition of Formic Acid Catalyzed by (H2O)x,x= 0−3: Comparison of the Gas-Phase and Aqueous-Phase Results

(2008) Hsin-Tsung Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A